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NCID-ZINC01687184

 MMsINC code: MMs02319878
Type: Neutral
Formula: C12H15N3O4S
SMILES:   S(=O)(=O)(NNC=1CCCCC=1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15N3O4S/c16-15(17)11-6-8-12(9-7-11)20(18,19)14-13-10-4-2-1-3-5-10/h4,6-9,13-14H,1-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -3.19406  SlogP: 1.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545869  Sterimol/B1: 2.34741  Sterimol/B2: 4.43697  Sterimol/B3: 4.60349
  Sterimol/B4: 4.99735  Sterimol/L: 15.7675 
 
 Surface and Volume Properties
  Accessible surface: 504.689  Positive charged surface: 258.403  Negative charged surface: 246.286  Volume: 252.625
  Hydrophobic surface: 320.191  Hydrophilic surface: 184.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.